4-(1H-indazol-1-yl)aniline

• ChemBase ID: 247282
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: n1(ncc2c1cccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1ncc2c1cccc2
• InChI: InChI=1S/C13H11N3/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15-16/h1-9H,14H2
• InChIKey: AQQPNMUWIKGWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indazol-1-yl)aniline
• IUPAC Traditional name: 4-(indazol-1-yl)aniline
• Synonyms: 4-(1H-indazol-1-yl)aniline

Database IDs

• MDL Number: MFCD16716773
• PubChem SID: 164303192
• PubChem CID: 62140910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1377654
• LogD (pH = 7.4): 2.2474203
• Log P: 2.2490163
• Molar Refractivity: 65.4478 cm^3
• Polarizability: 26.15906 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%